[Wien] Total (MT+interstitial) up/dn charge density with SOC?

[Lukasz Plucinski]

Dear Prof. Blaha,

Thank you for the quick response.

I have a different question: Recently I have been calculating one of the
altermagnets. I often do a sequence like this (here without GGA+U):

instgen_lapw -ask
init_lapw -b -sp -prec 1 ...
init_so_lapw
runsp -so -p -ec ... -cc ...

In the init_so_lapw script I can choose the magnetization quantization axis
(which becomes the Neel vector) and then symmetso automatically reduces the
symmetries (if needed) and creates the new case.struct and then a proper
klist for SOC.

Sometimes I have a feeling that the reduction of symmetries (due to SOC)
did not work properly (for example it was not reduced, even if I might
expect some reduction). I would then like to reduce the symmetries by hand
(they are listed in the case.struct file). Is there a way to reduce
symmetries "by hand" in the case.struct and still run the calculation
properly (with reduced symmetries and adequate klist)?

Best,
Lukasz




On Fri, Feb 20, 2026 at 7:32 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> There is a file  case.normsoup/dn.
> It contains the up/dn charges for each eigenvalue after x lapwso -up.
>
> In the next version,   x qtl -so -up   will provide a case.qtlup/dn
> file, where the last column contains the total up (dn) charge.
>
> Of course, the interstital may contain spin-polarization, but usually
> this will be small as compared to the spin-polarization of the atoms.
>
>
> Am 20.02.2026 um 10:31 schrieb Lukasz Plucinski:
> > Dear All,
> >
> > I often use qtl to calculate "fat bands". With SOC this allows to
> > attribute spin-polarization to bands, in spaghetti plots.
> >
> > I understand that both qtl and lapw2 only operate on charge within MTs.
> > Is there any way to get total charge per E(k) eigenvalue, that means a
> > sum of MT and interstitial? Of course then there is no
> > orbital character, but just for spin it should not matter.
> >
> > lapw5 can plot real space charge densities, so it seems the information
> > is there.
> >
> > I ask because I think in some materials interstitial spin for E(k) may
> > not be negligible and it would be useful if WIEN2k can plot it.
> >
> > Best,
> > Lukasz
> >
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
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